Information card for entry 7029310

Structure parameters

• Formula: C9 H16 B10 I N O
• Calculated formula: C9 H16 B10 I N O
• SMILES: Ic1ccc(NC(=O)[C]2345[CH]678[BH]9%103[BH]3%112[BH]2%12%13[BH]%1443[BH]357[BH]458[BH]769[BH]%10%112[BH]%1247[BH]%13%1435)cc1
• Title of publication: Syntheses and structural characterization of o-carboranylamides with direct cage-amide bond.
• Authors of publication: Nie, Yong; Wang, Yafeng; Miao, Jinling; Bian, Deqian; Zhang, Zhenwei; Cui, Yu; Sun, Guoxin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 13
• Pages of publication: 5083 - 5094
• a: 7.2249 ± 0.0002 Å
• b: 22.8107 ± 0.001 Å
• c: 10.5504 ± 0.0004 Å
• α: 90°
• β: 109.334 ± 0.004°
• γ: 90°
• Cell volume: 1640.7 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No